1.0 2020-03-03 19:25:34 UTC 2020-04-22 15:55:26 UTC BMDB0063839 BMDB63839 Cysteinyl-Phenylalanine C-F Dipeptide CF Dipeptide Cys-phe Cysteine phenylalanine dipeptide Cysteine-phenylalanine dipeptide Cysteinylphenylalanine L-Cysteinyl-L-phenylalanine 2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-phenylpropanoate 2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-phenylpropanoate 2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-phenylpropanoic acid C12H16N2O3S 268.332 268.088163078 2-(2-amino-3-sulfanylpropanamido)-3-phenylpropanoic acid 2-(2-amino-3-sulfanylpropanamido)-3-phenylpropanoic acid NC(CS)C(=O)NC(CC1=CC=CC=C1)C(O)=O InChI=1S/C12H16N2O3S/c13-9(7-18)11(15)14-10(12(16)17)6-8-4-2-1-3-5-8/h1-5,9-10,18H,6-7,13H2,(H,14,15)(H,16,17) XZFYRXDAULDNFX-UHFFFAOYSA-N belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides Alkylthiols Alpha amino acid amides Amino acids Amphetamines and derivatives Carbonyl compounds Carboxylic acids Cysteine and derivatives Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Secondary carboxylic acid amides 3-phenylpropanoic-acid Alkylthiol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Phenylalanine or derivatives Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aromatic homomonocyclic compounds logp -1.32 ALOGPS logs -2.82 ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 3.73 ChemAxon pka_strongest_basic 8.07 ChemAxon iupac 2-(2-amino-3-sulfanylpropanamido)-3-phenylpropanoic acid ChemAxon average_mass 268.332 ChemAxon mono_mass 268.088163078 ChemAxon smiles NC(CS)C(=O)NC(CC1=CC=CC=C1)C(O)=O ChemAxon formula C12H16N2O3S ChemAxon inchi InChI=1S/C12H16N2O3S/c13-9(7-18)11(15)14-10(12(16)17)6-8-4-2-1-3-5-8/h1-5,9-10,18H,6-7,13H2,(H,14,15)(H,16,17) ChemAxon inchikey XZFYRXDAULDNFX-UHFFFAOYSA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 70.14 ChemAxon polarizability 27.67 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 154930 Specdb::NmrOneD 154931 Specdb::NmrOneD 154932 Specdb::NmrOneD 154933 Specdb::NmrOneD 154934 Specdb::NmrOneD 154935 Specdb::NmrOneD 154936 Specdb::NmrOneD 154937 Specdb::NmrOneD 154938 Specdb::NmrOneD 154939 Specdb::NmrOneD 154940 Specdb::NmrOneD 154941 Specdb::NmrOneD 154942 Specdb::NmrOneD 154943 Specdb::NmrOneD 154944 Specdb::NmrOneD 154945 Specdb::NmrOneD 154946 Specdb::NmrOneD 154947 Specdb::NmrOneD 154948 Specdb::NmrOneD 154949 Specdb::CMs 13987 Specdb::CMs 40869 Specdb::CMs 132019 Specdb::CMs 139753 Specdb::MsMs 296866 Specdb::MsMs 296867 Specdb::MsMs 296868 Specdb::MsMs 338245 Specdb::MsMs 338246 Specdb::MsMs 338247 Specdb::MsMs 3223321 Specdb::MsMs 3223322 Specdb::MsMs 3223323 Specdb::MsMs 3223324 Specdb::MsMs 3223325 Specdb::MsMs 3223326 FDB111832 16568287 18218198 173900